CompChem-Database: compound details

CompChem-Database: details for selected entry

DB07391_p0 (6829)

Formula C₉H₁₅N₃O₂

MW 197.24

InChIKey PVDZDTVFUVTTDU-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 1.46

logP 1.5973

PSA 82.01

MR 51.2769

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -38.71974

PM7_Total_Energy_ev -2456.09301

PM7_Electronic_Energy_ev -14801.5104

PM7_Dipole_Debye 5.47271

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.085

PM7_LUMO_Energy_ev -1.304

PM7_COSMO_Area_square_ang 234.44

PM7_COSMO_Volue_cubic_ang 252.92

PM7_Electron_Affinity_ev 1.304

PM7_Ionization_Energy_ev 10.085

PM7_Energy_Gap_ev 8.781

PM7_Global_Hardness_ev 4.3905

PM7_Global_Softness_ev 0.2277644915157727

PM7_Chemical_Potential_ev -5.6945

PM7_Electronigativity_ev 5.6945

PM7_Back_Donation_Energy_ev -1.097625

PM7_Electrophilicity_ev 3.692897192802642

OPENEYE_Name (2~{S})-2-amino-1-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)propan-1-one

SMILES c1(nnc(o1)C(C)(C)C)C(=O)C(C)N

Canonical_SMILES C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N

InChI 1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3

InChI_3D 1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1

AuxInfo 1/0/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(2,3,4)/rA:29cCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;;;;s3s4;s2s5s6s7;d1;d2s10;s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;/rC:;-1.6198,0,0;.9515,.3077,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;1.1608,1.2855,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.1386,1.0763,0;1.6937,-.3625,0;-.8125,.5908,0;.0783,1.0059,0;.2876,1.9837,0;-.306,1.5995,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.6765,.1417,0;-3.3679,1.0928,0;-3.9978,.7716,0;1.2654,1.7745,0;2.4737,1.4474,0;2.2925,.6005,0;

Duplicates DB07391_p0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.sdf

Formula	C₉H₁₅N₃O₂
MW	197.24
InChIKey	PVDZDTVFUVTTDU-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	1.46
logP	1.5973
PSA	82.01
MR	51.2769
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-38.71974
PM7_Total_Energy_ev	-2456.09301
PM7_Electronic_Energy_ev	-14801.5104
PM7_Dipole_Debye	5.47271
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.085
PM7_LUMO_Energy_ev	-1.304
PM7_COSMO_Area_square_ang	234.44
PM7_COSMO_Volue_cubic_ang	252.92
PM7_Electron_Affinity_ev	1.304
PM7_Ionization_Energy_ev	10.085
PM7_Energy_Gap_ev	8.781
PM7_Global_Hardness_ev	4.3905
PM7_Global_Softness_ev	0.2277644915157727
PM7_Chemical_Potential_ev	-5.6945
PM7_Electronigativity_ev	5.6945
PM7_Back_Donation_Energy_ev	-1.097625
PM7_Electrophilicity_ev	3.692897192802642
OPENEYE_Name	(2~{S})-2-amino-1-(5-~{tert}-butyl-1,3,4-oxadiazol-2-yl)propan-1-one
SMILES	c1(nnc(o1)C(C)(C)C)C(=O)C(C)N
Canonical_SMILES	C[C@@H](C(=O)c1nnc(o1)C(C)(C)C)N
InChI	1/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3
InChI_3D	1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1
AuxInfo	1/0/N:4,5,6,7,8,3,1,2,9,12,10,11,13,14/E:(2,3,4)/rA:29cCCCCCCCCCNNNOOHHHHHHHHHHHHHHH/rB:;s1;;;;;s3s4;s2s5s6s7;d1;d2s10;s8;d3;s1s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s12;s12;/rC:;-1.6198,0,0;.9515,.3077,0;.1829,1.4948,0;-2.8796,-.6426,0;-2.2624,1.2598,0;-3.5222,.6173,0;1.1608,1.2855,0;-2.571,.3086,0;-.3118,-.9518,0;-1.3133,-.9518,0;2.1386,1.0763,0;1.6937,-.3625,0;-.8125,.5908,0;.0783,1.0059,0;.2876,1.9837,0;-.306,1.5995,0;-2.404,-.7969,0;-3.3552,-.4882,0;-3.0339,-1.1182,0;-2.738,1.4141,0;-1.7868,1.1055,0;-2.108,1.7354,0;-3.6765,.1417,0;-3.3679,1.0928,0;-3.9978,.7716,0;1.2654,1.7745,0;2.4737,1.4474,0;2.2925,.6005,0;
Duplicates	DB07391_p0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/DB07391_p0.sdf